2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C12H9N5O2 — CID 43841109

IUPAC2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nccc(-c3ccc([N+](=O)[O-])cc3)n2n1
InChIInChI=1S/C12H9N5O2/c1-8-14-12-13-7-6-11(16(12)15-8)9-2-4-10(5-3-9)17(18)19/h2-7H,1H3
InChIKeyRGJMALMPFZZRMJ-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.01
Rot. Bonds2

About 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 43841109) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID43841109
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nccc(-c3ccc([N+](=O)[O-])cc3)n2n1
InChIInChI=1S/C12H9N5O2/c1-8-14-12-13-7-6-11(16(12)15-8)9-2-4-10(5-3-9)17(18)19/h2-7H,1H3
InChIKeyRGJMALMPFZZRMJ-UHFFFAOYSA-N
XLogP2.01
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 30465384
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66502473
7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66497839
ethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
CID 66491848
N-(2-hydroxy-5-nitrophenyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440566
2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 171905514
N-methyl-7-(2-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 103318266
3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide
CID 1292557
[4-methyl-2-(4-nitrophenyl)pyrrol-1-yl]-tri(propan-2-yl)silane
CID 135057876
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
N-(2,6-dibromo-4-nitrophenyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440379
7-(3,4-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 103200368

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 43841109) is 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2nccc(-c3ccc([N+](=O)[O-])cc3)n2n1.
What is the InChIKey of 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RGJMALMPFZZRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c1-8-14-12-13-7-6-11(16(12)15-8)9-2-4-10(5-3-9)17(18)19/h2-7H,1H3.
What are the key properties of 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 255.24 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 43841109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).